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96128-51-7 | Benzoic acid, 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-
CAS No: 96128-51-7 Catalog No: AG0068MO MDL No:
Product Description
Catalog Number:
AG0068MO
Chemical Name:
Benzoic acid, 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-
CAS Number:
96128-51-7
Molecular Formula:
C16H11NO6S
Molecular Weight:
345.3266
IUPAC Name:
4-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]benzoic acid
InChI:
InChI=1S/C16H11NO6S/c18-13(10-5-7-11(8-6-10)16(20)21)9-17-15(19)12-3-1-2-4-14(12)24(17,22)23/h1-8H,9H2,(H,20,21)
InChI Key:
DZKXXPWNZQLGGX-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C(=O)O)CN1C(=O)c2c(S1(=O)=O)cccc2
Properties
Complexity:
644
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.031g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.325g/mol
Monoisotopic Mass:
345.031g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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